N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide

C27H37N5O3 — CID 46001372

IUPACN-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide
SMILESCCC(C)CN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)C1CC1
InChIInChI=1S/C27H37N5O3/c1-4-20(2)18-32(27(34)22-6-7-22)19-26(33)31-15-5-14-30(16-17-31)25-13-12-24(28-29-25)21-8-10-23(35-3)11-9-21/h8-13,20,22H,4-7,14-19H2,1-3H3
InChIKeyJJRVYSXWZQGGBA-UHFFFAOYSA-N
MW479.63 g/mol
LogP3.48
Rot. Bonds9

About N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide

N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide (PubChem CID 46001372) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide
PubChem CID46001372
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC NameN-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide
SMILESCCC(C)CN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)C1CC1
InChIInChI=1S/C27H37N5O3/c1-4-20(2)18-32(27(34)22-6-7-22)19-26(33)31-15-5-14-30(16-17-31)25-13-12-24(28-29-25)21-8-10-23(35-3)11-9-21/h8-13,20,22H,4-7,14-19H2,1-3H3
InChIKeyJJRVYSXWZQGGBA-UHFFFAOYSA-N
XLogP3.48
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 93156617
2-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)acetamide
CID 42832718
N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide
CID 46000730
N-[(2S)-butan-2-yl]-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 93158127
N-butan-2-yl-N-[2-[4-[6-(4-fluorophenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 46002591
N-[(2R)-butan-2-yl]-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 93156626
N-butan-2-yl-2-chloro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 42832729
N-butan-2-yl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 42832697
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide
CID 42833900
N-butan-2-yl-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 42833316
N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopropanecarboxamide
CID 93156597
N-(cyclopropylmethyl)-4-fluoro-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 46001373

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide?
The IUPAC name of N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide (CID 46001372) is N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide?
The canonical SMILES for N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide is CCC(C)CN(CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1)C(=O)C1CC1.
What is the InChIKey of N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide?
The InChIKey is JJRVYSXWZQGGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-4-20(2)18-32(27(34)22-6-7-22)19-26(33)31-15-5-14-30(16-17-31)25-13-12-24(28-29-25)21-8-10-23(35-3)11-9-21/h8-13,20,22H,4-7,14-19H2,1-3H3.
What are the key properties of N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide?
N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide has a molecular weight of 479.63 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-methylbutyl)cyclopropanecarboxamide is sourced from PubChem (CID 46001372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).